ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate

C17H15F3N2O3 — CID 162385369

IUPACethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Oc2cccc(C(F)(F)F)c2)nnc2c1CCC2
InChIInChI=1S/C17H15F3N2O3/c1-2-24-16(23)14-12-7-4-8-13(12)21-22-15(14)25-11-6-3-5-10(9-11)17(18,19)20/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyZDNMFUZBARXBJA-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.95
Rot. Bonds4

About ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate

ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate (PubChem CID 162385369) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate
PubChem CID162385369
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Nameethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Oc2cccc(C(F)(F)F)c2)nnc2c1CCC2
InChIInChI=1S/C17H15F3N2O3/c1-2-24-16(23)14-12-7-4-8-13(12)21-22-15(14)25-11-6-3-5-10(9-11)17(18,19)20/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyZDNMFUZBARXBJA-UHFFFAOYSA-N
XLogP3.95
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate
CID 162357623
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate
CID 166278546
N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
CID 162357587
N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide
CID 162357593
ethyl 5-cyano-2-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 2786761
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616
ethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
CID 19991840
ethyl 1-(2-fluoroethyl)-3-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934928

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate?
The IUPAC name of ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate (CID 162385369) is ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate is CCOC(=O)c1c(Oc2cccc(C(F)(F)F)c2)nnc2c1CCC2.
What is the InChIKey of ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate?
The InChIKey is ZDNMFUZBARXBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-2-24-16(23)14-12-7-4-8-13(12)21-22-15(14)25-11-6-3-5-10(9-11)17(18,19)20/h3,5-6,9H,2,4,7-8H2,1H3.
What are the key properties of ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate?
ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate has a molecular weight of 352.31 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate is sourced from PubChem (CID 162385369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).